(2E)-2-メチル-2-ブテン酸ベンジル

Benzyl tiglate

HCID 250096
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基本情報

CAS
37526-88-8
標準SMILES
C/C=C(\C)C(=O)OCc1ccccc1
InChIKey
QRGSTISKDZCDHV-XCVCLJGOSA-N
分子式
C12H14O2
平均分子量
190.24 g/mol
単同位体質量
190.09937969

概要

Benzyl trans-2-methyl-2-butenoate is a carboxylic ester. It is functionally related to a benzyl alcohol.

名称と識別子

優先名称
Benzyl tiglate
IUPAC
benzyl (E)-2-methylbut-2-enoate
現地名
(2E)-2-メチル-2-ブテン酸ベンジル
英語名
Benzyl tiglate
分子式
C12H14O2
分子量
190.24

名称と別名

Benzyl tiglateTiglic Acid Benzyl EsterBenzyl trans-2,3-dimethylacrylateBenzyl trans-2-methyl-2-butenoateBenzyl 2-methylcrotonate(E)-benzyl tiglateBenzyl trans-2-methylcrotonateFEMA No. 33302-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-2-Butenoic acid, 2-methyl-, phenylmethyl ester67UEP899RR
名称をさらに表示
(E)-2-メチル-2-ブテン酸フェニルメチル(2E)-2-メチル-2-ブテン酸ベンジル(E)-2-メチル-2-ブテン酸ベンジルチグリン酸ベンジルベンジルチグレ-トチグリン酸ベンジルエステルベンジル (2E)-2-メチルブタ-2-エノアートFEMA 3330Benzyl Tiglate >Benzyl-2-methylcrotonatBenzyl Tiglate USP/EP/BPBENZYL 2-METHYL-2-BUTENOATE-Benzyl 2-methylbut-2-enoate
Benzyl (E)-2-methyl-2-butenoateEINECS 253-544-8EINECS 266-880-5NSC 69098NSC-69098trans-2-Butenoic acid, 2-methyl-, phenylmethyl esterBENZYL TIGLATE [FHFI]Phenylmethyl 2-methyl-2-butenoate, (E)-

データベース識別子

CAS
37526-88-8、67674-41-3
PubChem CID
250096
DTXSID
DTXSID3047130
ChEMBL
CHEMBL3186295
ChEBI
CHEBI:187225
UNII
67UEP899RR
EC Number
253-544-8、266-880-5
Nikkaji
J184.208K、J333.293D

物性

構造計算による物性

XLogP
2.8
極性表面積
26.3 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
4
重原子数
14

実験および物理化学的性質

FragrancesFragrance Ingredient (Benzyl trans-2-methyl-2-butenoate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.029-1.040
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

insoluble in water; soluble in organic solvents, oils

miscible at room temperature (in ethanol)

Boiling Point250 °C

物理化学的性質

沸点
139 °C9 · 139 °C9 mm Hg(lit.)
比重(密度)
1.031 g/mL · 1.031 g/mL at 25 °C(lit.)
屈折率
20 · n20/D 1.522(lit.)
FEMA
3330 · 3330 | BENZYL TRANS-2-METHYL-2-BUTENOATE
闪点
230 °F · >230 °F
貯蔵温度
Store at room temperature

化学的性質

化学的特性Colorless liquid. Insoluble in water, soluble in alcohol and oils.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 64% (121 of 189) of all reports.

Warning

H315 (36%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 189 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (36%)

安全データ

wgk
2
tsca
TSCA listed
hs_code
29161900
risk_code
36/37/38
化審法
(3)-1047
消防法
危-4-3-III

化学と産業

薬理情報

Cellular LocationsMembrane

用途と製造

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information · 2 件

2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-: ACTIVE

2-Butenoic acid, 2-methyl-, phenylmethyl ester: INACTIVE

応用分野 · 2 件

天然物の起源Reported found in clove bud and rose apple (Syz. jambos Alston).

使用Tiglic Acid Benzyl Ester is found as one of the Geranium essential oils, and essential oil and solvent extracts of Iris planifolia (Mill) from Algeria, possessing antibacterial activity. It is also the starting material in the synthesis of (S)-α-Acetolactic Acid (A163805).

調製方法

製造方法By direct esterification of tiglic acid with benzyl alcohol under azeotropic conditions.

上流・下流製品情報

サプライヤー59 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]

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